19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside
PubChem CID: 131752209
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| Compound Synonyms | 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside, CHEBI:189890, 19-Hydroxydeacetylnomilinic acid 17-b-D-glucopyranoside, 8-(2-carboxy-1-hydroxyethyl)-3-[uran-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-8-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-3,4a-dimethyl-5-oxospiro[2,6,7,8a-tetrahydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 277.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 48.0 |
| Description | Isolated from Citrus aurantium (Seville orange). 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside is found in citrus. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-(2-carboxy-1-hydroxyethyl)-3-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-8-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-3,4a-dimethyl-5-oxospiro[2,6,7,8a-tetrahydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -2.4 |
| Is Pains | False |
| Molecular Formula | C32H46O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MCCMYXSRCBDORE-UHFFFAOYSA-N |
| Fcsp3 | 0.78125 |
| Rotatable Bond Count | 11.0 |
| Synonyms | 19-Hydroxydeacetylnomilinic acid 17-b-D-glucopyranoside |
| Compound Name | 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 686.279 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 686.279 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 686.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9429481333333358 |
| Inchi | InChI=1S/C32H46O16/c1-28(2,44)17-9-18(35)30(4)16(31(17,13-34)19(36)10-20(37)38)5-7-29(3,32(30)25(48-32)26(42)43)24(14-6-8-45-12-14)47-27-23(41)22(40)21(39)15(11-33)46-27/h6,8,12,15-17,19,21-25,27,33-34,36,39-41,44H,5,7,9-11,13H2,1-4H3,(H,37,38)(H,42,43) |
| Smiles | CC1(CCC2C(C13C(O3)C(=O)O)(C(=O)CC(C2(CO)C(CC(=O)O)O)C(C)(C)O)C)C(C4=COC=C4)OC5C(C(C(C(O5)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients